相关论文: Charge redistribution at Pd surfaces: ab initio gr…
The application of modern layer-by-layer growth techniques to transition-metal oxide materials raises the possibility of creating new classes of materials with rationally designed correlated electron properties. An important step toward…
The electronic structure of the anomalous $\delta$-phase of Pu is analyzed by a general and exact reformulation of the exchange energy of the $f$-shell. It is found that the dominating contribution to the exchange energy is a polarization…
We present a first-principles investigation of the electronic structure of the inversion-symmetry-broken spin-orbit-coupled metal candidate PbRe$_2$O$_6$. Our calculations reveal that the Fermi surfaces derived from the $d_{yz}$ and…
The semi-metals having electrons near the Fermi level follow the relativistic equation of motion, and show Dirac or Weyl-type behavior. Their orbital resolved electronic bands analysis indicates the non-trivial topological states. Through…
The possibility to achieve charge-to-spin conversion via Rashba spin-orbit effects provide stimulating opportunities toward the development of nanoscale spintronics. Here we use first-principles calculations to study the electronic and…
We present a theoretical investigation of resonant charge transfer in low-energy Li$^+$ ions backscattered from a MoS$_2$ surface, focusing on the influence of excited projectile states. Using a time-dependent Anderson model in the…
The spin-one-half Falicov-Kimball model with spin-dependent on-site interaction between localized ($f$) and itinerant ($d$) electrons is studied by small-cluster exact-diagonalization calculations and a well-controlled approximative method…
Phase imaging in electron microscopy is sensitive to the local potential, including charge redistribution from bonding. We demonstrate that electron ptychography provides the necessary sensitivity to detect this subtle effect by directly…
We found direct experimental evidence for an orbital switching in the V 3d states across the metal-insulator transition in VO$_{2}$. We have used soft-x-ray absorption spectroscopy at the V $L_{2,3}$ edges as a sensitive local probe, and…
We present an {\it ab initio} analysis of electron conduction through a $C_{60}$ molecular device. Charge transfer from the device electrodes to the molecular region is found to play a crucial role in aligning the lowest unoccupied…
Rutile TiO2 is a paradigmatic transition metal oxide with applications in optics, electronics, photocatalysis, etc., that are subject to pervasive electron-phonon interaction. To understand how energies of its electronic bands, and in…
We investigate the electronic structure of the transition-metal oxide YVO3 by a hybrid first-principles scheme. The density-functional theory with the local-density-approximation by using the local muffin-tin orbital basis is applied to…
Energy decomposition analysis (EDA) based on absolutely localized molecular orbitals (ALMOs) decomposes the interaction energy between molecules into physically interpretable components like geometry distortion, frozen interactions,…
An application of the tight binding approximation is presented for the description of electronic structure and interatomic force in magnetic iron, both pure and containing hydrogen impurities. We assess the simple canonical d-band…
GICs doped with elements containing d and f orbitals have been studied rarely. We control the distribution and density of intercalated actinide metals (Th, U and Pu), and consider the effect of changing the distance of two adjacent carbon…
Multiorbital models are important to both the correlation physics and topological behavior of quantum materials. LiFeAs is a prototype iron pnictide suitable for indepth investigation of this issue. Its electronic structure is strikingly…
The energy level spacing distribution of a tight-binding hamiltonian is monitored across the mobility edge for a fixed disorder strength. Any mixing of extended and localized levels is avoided in the configurational averages, thus…
Flatband systems form a new class of materials that challenge the conventional wisdom of transport. The intrinsically strong electronic correlations combined with the vanishing kinetic energy scale suggest a sensitive dependence of…
Metal surfaces with disorder or with nanostructure modifications are studied, allowing for a localized charge layer (CL) in addition to continuous charges (CC) in the bulk, both charges having a compressional or diffusive non-local…
Density-functional-theory-based electronic structure calculations are made to consider the novel electronic states of Ru-pnictides RuP and RuAs where the intriguing phase transitions and superconductivity under doping of Rh have been…